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Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method
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Trochet, Mickaël, Béland, Laurent Karim, Joly, Jean-François, Brommer, Peter and Mousseau, Normand (2015) Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method. Physical Review B (Condensed Matter and Materials Physics), Volume 91 (Number 22). pp. 1-12. Article number 224106. doi:10.1103/PhysRevB.91.224106 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.91.224106
Abstract
We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. This study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.
| Item Type: | Journal Article | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||
| Library of Congress Subject Headings (LCSH): | Crystals -- Electric properties | ||||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
| Publisher: | American Physical Society | ||||||||
| ISSN: | 1098-0121 | ||||||||
| Official Date: | 16 June 2015 | ||||||||
| Dates: |
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| Volume: | Volume 91 | ||||||||
| Number: | Number 22 | ||||||||
| Number of Pages: | 12 | ||||||||
| Page Range: | pp. 1-12 | ||||||||
| Article Number: | Article number 224106 | ||||||||
| DOI: | 10.1103/PhysRevB.91.224106 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Date of first compliant deposit: | 29 December 2015 | ||||||||
| Date of first compliant Open Access: | 29 December 2015 | ||||||||
| Funder: | Canada Research Chairs (CRC), Natural Sciences and Engineering Research Council of Canada (NSERC) |
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